AB-INITIO CALCULATIONS OF ENTHALPIES OF HYDROGENATION, ISOMERIZATION,AND FORMATION OF CYCLIC C-5 HYDROCARBONS

Authors
ROGERS DW MCLAFFERTY FJ PODOSENIN AV
Citation
Dw. Rogers et al., AB-INITIO CALCULATIONS OF ENTHALPIES OF HYDROGENATION, ISOMERIZATION,AND FORMATION OF CYCLIC C-5 HYDROCARBONS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(26), 1997, pp. 4776-4780
Citations number
27
Categorie Soggetti
Chemistry Physical
Journal title
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory → ACNP
ISSN journal
10895639
Volume
101
Issue
26
Year of publication
1997
Pages
4776 - 4780
Database
ISI
SICI code
1089-5639(1997)101:26<4776:ACOEOH>2.0.ZU;2-8
Abstract
We have obtained Delta(f)H(298) for 11 C-5 cyclic hydrocarbons by calc ulating Delta(hyd)H(298) and Delta(isom)H(298) via the G2(MP2) and G2( MP2,SVP) ab initio methods, taking Delta(f)H(298)(cyclopentene) as a k nown reference point. The arithmetic mean deviation between G2(MP2) ca lculated Delta(f)H(298) and experimental Delta(f)H(298) values is < 1 kcal mol(-1) for the 5 compounds that have been studied experimentally .